[(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate

C28H34N8O3 — CID 129245621

About [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate

[(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate (PubChem CID 129245621) has the molecular formula C28H34N8O3 and a molecular weight of 530.63 g/mol. Its IUPAC name is [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate.

Molecular Properties

• Compound Name: [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate
• PubChem CID: 129245621
• Molecular Formula: C28H34N8O3
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.28
• IUPAC Name: [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate
• SMILES: N/C(=N\OC(=O)c1ccc2nc(Nc3cc(CN4CCN(C(=O)C5CC5)CC4)ccn3)[nH]c2c1)C1CCCC1
• InChI: InChI=1S/C28H34N8O3/c29-25(19-3-1-2-4-19)34-39-27(38)21-7-8-22-23(16-21)32-28(31-22)33-24-15-18(9-10-30-24)17-35-11-13-36(14-12-35)26(37)20-5-6-20/h7-10,15-16,19-20H,1-6,11-14,17H2,(H2,29,34)(H2,30,31,32,33)
• InChIKey: SLZIVSOWVZYHNG-UHFFFAOYSA-N
• XLogP: 3.37
• TPSA: 141.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate?

The IUPAC name of [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate (CID 129245621) is [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate.

What is the SMILES notation for [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate?

The canonical SMILES for [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate is N/C(=N\OC(=O)c1ccc2nc(Nc3cc(CN4CCN(C(=O)C5CC5)CC4)ccn3)[nH]c2c1)C1CCCC1.

What is the InChIKey of [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate?

The InChIKey is SLZIVSOWVZYHNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N8O3/c29-25(19-3-1-2-4-19)34-39-27(38)21-7-8-22-23(16-21)32-28(31-22)33-24-15-18(9-10-30-24)17-35-11-13-36(14-12-35)26(37)20-5-6-20/h7-10,15-16,19-20H,1-6,11-14,17H2,(H2,29,34)(H2,30,31,32,33).

What are the key properties of [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate?

[(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate has a molecular weight of 530.63 g/mol, XLogP of 3.37, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z)-[amino(cyclopentyl)methylidene]amino] 2-[[4-[[4-(cyclopropanecarbonyl)piperazin-1-yl]methyl]-2-pyridinyl]amino]-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 129245621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).